Estra-1,3,5(10)-trien-3,17β-diol-17-(cyclopentanpropionat)

ESTRADIOL CYPIONATE · DEPOFEMIN · Estrofem · Estradial Cypionate · β-Estradiol 17-cypionate · Estradiol cyclopentylpropionate · (17b)-estra-1,3,5(10)-triene-3,17-diol17-cyclopentanepropanoate · 3-cyclopentylpropanoic acid [(13S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] ester

https://huagongshe.com/de/chemical/9403

Molekülstruktur von Estra-1,3,5(10)-trien-3,17β-diol-17-(cyclopentanpropionat)

Identifikatoren & physikalische Daten

CAS No.	313-06-4
Summenformel	C26H36O3
Durchschnittliche Molmasse	396,6 g/mol
Monoisotopische Masse	396,26644501 g/mol
SMILES	C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)CCC1CCCC1
InChIKey	UOACKFBJUYNSLK-XRKIENNPSA-N
PubChem CID	9403
ChEMBL	CHEMBL1200973
ChEBI	CHEBI:34745
EC No.	206-237-8
DTXSID	DTXSID4022999
Lokaler Name	Estra-1,3,5(10)-trien-3,17β-diol-17-(cyclopentanpropionat)

Chemische & physikalische Eigenschaften

XLogP	7,1
Polarare Oberfläche (TPSA)	46,5
H-Brücken-Donoren	1
H-Brücken-Akzeptoren	3
Frei drehbare Bindungen	5
Schwere Atome	29
Formalladung	0
Komplexität	597
Arzneimittel	Pharmaceuticals -> Listed in ZINC15
Human Drugs	Breast FeedingLactationMilk, HumanEstrogensHormonesFDA approved drugs -> Active ingredientPharmaceuticals
Endocrine Disruptors	Potential endocrine disrupting compound
Collision Cross Section	220.4 Å² [M-H]- [CCS Type: DTBuffer gas: N2Ionization: ESI-Dataset: TOXCASTSource Identifier: DTXSID4022999]
Schmelzpunkt	151-152°
Siedepunkt	460.24°C (rough estimate)
Dichte	1.0828 (rough estimate)
Brechungsindex	1.4700 (estimate)
Lagerbedingungen	Refrigerator
Löslichkeit	Chloroform (Slightly), Methanol (Slightly)
pKa (Säurekonstante)	10.25±0.60(Predicted)
Aggregatzustand	Solid
Farbe	White to Off-White
Biologische Quelle	synthetic (organic)
InChIKey	UOACKFBJUYNSLK-JCRQLOERNA-N
SMILES	C[C@]12CC[C@]3([H])C4C=CC(O)=CC=4CC[C@@]3([H])[C@]1([H])CC[C@@H]2OC(=O)CCC1CCCC1 \|&1:1,4,15,17,21,r\|
CAS Datenbank	313-06-4(CAS DataBase Reference)
NIST chemische Informationen	Estradiol cypionate(313-06-4)
EPA chemische Informationen	Estra-1,3,5(10)-triene-3,17-diol (17.beta.)-, 17-cyclopentanepropanoate (313-06-4)

Sicherheit & Vorschriften

GHS-Einstufung	DangerH302 (95.1%): Harmful if swallowed [Warning Acute toxicity, oral]P203, P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P318, P321, P330, P362+P364, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Regulatorische Informationen	Estra-1,3,5(10)-triene-3,17-diol (17.beta.)-, 17-cyclopentanepropanoate: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Weitere Sicherheitsinformationen	IMAP assessments - Estra-1,3,5(10)-triene-3,17-diol, 17-cyclopentanepropanoate, (17.beta.)-: Environment tier I assessment
Hazard Classes and Categories	Acute Tox. 4 (95.1%)
Effects During Pregnancy and Lactation	◉ Summary of Use during Lactation
Wassergefährdungsklasse (WGK)	3
TSCA-Inventar-Status	TSCA listed
Zollcode	29372390
RTECS-Nr.	KG4600000
R-Sätze (R)	45-46-61-20/21/22-36/37/38
Gefahrensymbole	T,Xi
Sicherheitshinweise (S)	53-22-36/37/39-45-26
Lagerklasse	6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Gefahrenklasse	Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralCarc. 1BRepr. 1B

Anwendungen & Verwendung

Verwenden

Estradiol Cypionate is the cypionate salt form of estradiol, the most potent, naturally produced estrogen. Estradiol Cypionate is present in injectable contraceptive formulations. Used in hormone replacement therapy with potential for improving cognition in post-menopausal women.